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Cu2Te3Au

Alexandria ALEX

Alex-ID: agm005893216 · Space group: Cc (#9)

Basic Information

Formula
Cu2Te3Au
Alex-ID
agm005893216
Elements
3
Sites
12
Space group
Cc (#9)
Crystal system
monoclinic
Volume
326.08
ų
Cell a
7.3765
Å
Cell b
7.3765
Å
Cell c
7.3622
Å
α angle
99.46
°
β angle
99.46
°
γ angle
120.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu2Te3Au
Cu
4.00 · 33.3%
Te
6.00 · 50.0%
Au
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0606
eV/atom
Formation energy
-0.0005
eV/atom
Corrected total energy
-42.0509
eV
Raw total energy
-42.0509
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.4076
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_128_spg9

Decomposition

CuTe TeAu

Computed at

2023-08-17 13:56:18.762488

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005893216).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005893216
data_agm005893216
_cell_length_a     7.37645
_cell_length_b     7.37645
_cell_length_c     7.36217
_cell_angle_alpha  99.46266
_cell_angle_beta   99.46268
_cell_angle_gamma  120.39542
_cell_volume       326.07930
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Cu1 Cu 0.59808 0.43367 0.00782 1.00000
  Cu2 Cu 0.75756 0.26355 0.51045 1.00000
  Cu3 Cu 0.43367 0.59808 0.50782 1.00000
  Cu4 Cu 0.26355 0.75756 0.01045 1.00000
  Te1 Te 0.05482 0.24098 0.39536 1.00000
  Te2 Te 0.24098 0.05482 0.89536 1.00000
  Te3 Te 0.88374 0.40162 0.87679 1.00000
  Te4 Te 0.40162 0.88374 0.37679 1.00000
  Te5 Te 0.53504 0.70216 0.87511 1.00000
  Te6 Te 0.70216 0.53504 0.37511 1.00000
  Au1 Au 0.09654 0.92725 0.50574 1.00000
  Au2 Au 0.92725 0.09654 0.00574 1.00000
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